6X11

Observing a ring-cleaving dioxygenase in action through a crystalline lens - an enol tautomer of ACMS monodentately bound structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-21
Detector	RAYONIX MX-300
Wavelength(s)	1.0000
Spacegroup name	P 65 2 2
Unit cell lengths	58.626, 58.626, 231.814
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.189 - 2.097
R-factor	0.2249
Rwork	0.219
R-free	0.27930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.014
RMSD bond angle	1.414
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.10)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.097	5.700	2.100
Rmerge	0.107	0.043	0.649
Number of reflections	14606	897	665
<I/σ(I)>	7.4
Completeness [%]	98.5	99.2	96.4
Redundancy	27.5	28.5	15.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	15% PEG8000, 0.1 M Tris-HCl, 0.2 M magnesium chloride, pH 8.5